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. 2018 Jun 28;9:2533. doi: 10.1038/s41467-018-04954-7

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — DFT calculation and enhancement mechanism. a Calculated charge density distribution for o-CoSe₂|P (up) and c-CoSe₂ (down) catalysts. b Free energy diagrams for hydrogen adsorption at different sits on the (111) surface of o-CoSe₂|P (8 wt%) and c-CoSe₂. c Calculated total densities of states of c-CoSe₂ and o-CoSe₂|P with the Fermi level aligned at 0 eV. d, e Ultraviolet-photoelectron spectra and H₂ temperature-programmed desorption analyses for c-CoSe₂ and o-CoSe₂|P catalysts, respectively